2-amino-4-(2,3-dichloroprop-2-enylsulfanyl)butanoic acid

C7H11Cl2NO2S — CID 79173052

IUPAC2-amino-4-(2,3-dichloroprop-2-enylsulfanyl)butanoic acid
SMILESNC(CCSCC(Cl)=CCl)C(=O)O
InChIInChI=1S/C7H11Cl2NO2S/c8-3-5(9)4-13-2-1-6(10)7(11)12/h3,6H,1-2,4,10H2,(H,11,12)
InChIKeyAIODCKVXVZONDK-UHFFFAOYSA-N
MW244.14 g/mol
LogP1.84
Rot. Bonds6

About 2-amino-4-(2,3-dichloroprop-2-enylsulfanyl)butanoic acid

2-amino-4-(2,3-dichloroprop-2-enylsulfanyl)butanoic acid (PubChem CID 79173052) has the molecular formula C7H11Cl2NO2S and a molecular weight of 244.14 g/mol. Its IUPAC name is 2-amino-4-(2,3-dichloroprop-2-enylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(2,3-dichloroprop-2-enylsulfanyl)butanoic acid
PubChem CID79173052
Molecular FormulaC7H11Cl2NO2S
Molecular Weight244.14 g/mol
Exact Mass242.99
IUPAC Name2-amino-4-(2,3-dichloroprop-2-enylsulfanyl)butanoic acid
SMILESNC(CCSCC(Cl)=CCl)C(=O)O
InChIInChI=1S/C7H11Cl2NO2S/c8-3-5(9)4-13-2-1-6(10)7(11)12/h3,6H,1-2,4,10H2,(H,11,12)
InChIKeyAIODCKVXVZONDK-UHFFFAOYSA-N
XLogP1.84
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.14
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid
CID 11622975
(2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid
CID 87253525
2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid
CID 110192936
2-[[(3S)-3-amino-3-carboxypropyl]sulfanylmethyl]propanedioic acid
CID 87535505
2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid
CID 159551936
(2S)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
CID 87113694
(2R)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
CID 87113695
2-amino-4-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 54933473
2-amino-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 54933249
(2S)-2-amino-4-methylsulfanylbutanoic acid;molybdenum
CID 174796438
2-(3-amino-3-carboxypropyl)sulfanylethylazanium chloride
CID 53461459
2-amino-4-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 60929861

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,3-dichloroprop-2-enylsulfanyl)butanoic acid?
The IUPAC name of 2-amino-4-(2,3-dichloroprop-2-enylsulfanyl)butanoic acid (CID 79173052) is 2-amino-4-(2,3-dichloroprop-2-enylsulfanyl)butanoic acid.
What is the SMILES notation for 2-amino-4-(2,3-dichloroprop-2-enylsulfanyl)butanoic acid?
The canonical SMILES for 2-amino-4-(2,3-dichloroprop-2-enylsulfanyl)butanoic acid is NC(CCSCC(Cl)=CCl)C(=O)O.
What is the InChIKey of 2-amino-4-(2,3-dichloroprop-2-enylsulfanyl)butanoic acid?
The InChIKey is AIODCKVXVZONDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Cl2NO2S/c8-3-5(9)4-13-2-1-6(10)7(11)12/h3,6H,1-2,4,10H2,(H,11,12).
What are the key properties of 2-amino-4-(2,3-dichloroprop-2-enylsulfanyl)butanoic acid?
2-amino-4-(2,3-dichloroprop-2-enylsulfanyl)butanoic acid has a molecular weight of 244.14 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,3-dichloroprop-2-enylsulfanyl)butanoic acid is sourced from PubChem (CID 79173052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).